N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
Chemical Structure Depiction of
N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
Compound characteristics
| Compound ID: | A0070254 |
| Compound Name: | N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide |
| Molecular Weight: | 658.75 |
| Molecular Formula: | C33 H28 F2 N6 O3 S2 |
| Smiles: | CCOc1ccc(cc1)n1c(CNC(c2ccccc2F)=O)nnc1SCC(N1C(CC(c2cccs2)=N1)c1ccc(cc1)F)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.1682 |
| logD: | 6.1681 |
| logSw: | -5.575 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 85.136 |
| InChI Key: | ITBKWLCOEMNDKE-MUUNZHRXSA-N |